[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate

C17H26O2 — CID 11043584

IUPAC[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate
SMILESCC(=O)OCC1=C[C@]2(C)CC[C@H]3[C@H](C)CC[C@]32[C@@H]1C
InChIInChI=1S/C17H26O2/c1-11-5-8-17-12(2)14(10-19-13(3)18)9-16(17,4)7-6-15(11)17/h9,11-12,15H,5-8,10H2,1-4H3/t11-,12-,15+,16+,17+/m1/s1
InChIKeyDBFAFFLIAHUBBF-XYFLEOOXSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds2

About [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate

[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate (PubChem CID 11043584) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate
PubChem CID11043584
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate
SMILESCC(=O)OCC1=C[C@]2(C)CC[C@H]3[C@H](C)CC[C@]32[C@@H]1C
InChIInChI=1S/C17H26O2/c1-11-5-8-17-12(2)14(10-19-13(3)18)9-16(17,4)7-6-15(11)17/h9,11-12,15H,5-8,10H2,1-4H3/t11-,12-,15+,16+,17+/m1/s1
InChIKeyDBFAFFLIAHUBBF-XYFLEOOXSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate?
The IUPAC name of [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate (CID 11043584) is [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate.
What is the SMILES notation for [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate?
The canonical SMILES for [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate is CC(=O)OCC1=C[C@]2(C)CC[C@H]3[C@H](C)CC[C@]32[C@@H]1C.
What is the InChIKey of [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate?
The InChIKey is DBFAFFLIAHUBBF-XYFLEOOXSA-N. The full InChI is InChI=1S/C17H26O2/c1-11-5-8-17-12(2)14(10-19-13(3)18)9-16(17,4)7-6-15(11)17/h9,11-12,15H,5-8,10H2,1-4H3/t11-,12-,15+,16+,17+/m1/s1.
What are the key properties of [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate?
[(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8S,9R)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methyl acetate is sourced from PubChem (CID 11043584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).